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QSPR Models on Fragment Descriptorsстатья
- Авторы: Solov’ev Vitaly, Varnek Alexandre
- Сборник: Tutorials in Chemoinformatics
- Глава в коллективной монографии
- Год издания: 2017
- Место издания: John Wiley & Sons Ltd 9600 Garsington Road, Oxford, OX4 2DQ, UK
- Первая страница: 135
- Последняя страница: 162
- DOI: 10.1002/9781119161110
- Аннотация: The tutorials illustrate quantitative structure‐property relationship (QSPR) modeling by the ISIDA_QSPR program, realizing Multiple Linear Regression (MLR) analysis on the base of ISIDA Substructure Molecular Fragment (SMF) descriptors. ISIDA SMF descriptors are counts of the occurrence of subgraphs (fragments) in a molecule, where each descriptor element is associated to one of the detected possible fragments, complying with the user‐proposed fragmentation scheme (fragment type, size, etc.). The program builds MLR models combining forward and backward stepwise variable selection techniques. The ISIDA_QSPR program may generate many different linear models, each involving particular set of SMF descriptors and /or variable selection technique. The program then applies this consensus model (CM) to every test compound, that is, predicts the target property as an arithmetic average of the values estimated by selected individual models. Chemoinformatics is widely used in both academic and industrial chemical and biochemical research worldwide. Yet, until this unique guide, there were no books offering practical exercises in chemoinformatics methods. Tutorials in Chemoinformatics contains more than 100 exercises in 30 tutorials exploring key topics and methods in the field. It takes an applied approach to the subject with a strong emphasis on problem-solving and computational methodologies. Each tutorial is self-contained and contains exercises for students to work through using a variety of software packages. The majority of the tutorials are divided into three sections devoted to theoretical background, algorithm description and software applications, respectively, with the latter section providing step-by-step software instructions. Throughout, three types of software tools are used: in-house programs developed by the authors, open-source programs and commercial programs which are available for free or at a modest cost to academics. The in-house software and data sets are available on a dedicated companion website.
- Добавил в систему: Соловьев Виталий Петрович